USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 GLN :FLIP amide:sc= -1.14 F(o=-5.1,f=-0.78) USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= 0.362 F(o=-5.2,f=-0.78) USER MOD Set 2.1: A 5 ASN :FLIP amide:sc= -0.0252 F(o=-0.38,f=0.23) USER MOD Set 2.2: A 25 LYS NZ :NH3+ -174:sc= 0.253 (180deg=0.239) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -3.15! C(o=-3.2!,f=-5.4!) USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= 0.958 (180deg=-0.651) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 17 SER OG : rot -153:sc= 1.09 USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.0194 (180deg=-0.307) USER MOD Single : A 21 ASN : amide:sc= -0.233 K(o=-0.23,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.294 12.396 -4.617 1.00 0.00 N ATOM 2 CA CYS A 1 -0.890 11.405 -3.678 1.00 0.00 C ATOM 3 C CYS A 1 -1.472 10.283 -4.558 1.00 0.00 C ATOM 4 O CYS A 1 -2.305 10.536 -5.407 1.00 0.00 O ATOM 5 CB CYS A 1 -1.984 12.122 -2.834 1.00 0.00 C ATOM 6 SG CYS A 1 -3.736 11.921 -3.245 1.00 0.00 S ATOM 0 H1 CYS A 1 0.118 13.183 -4.076 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.450 11.937 -5.180 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.033 12.761 -5.251 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.168 10.984 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.856 11.800 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.766 13.190 -2.864 1.00 0.00 H new ATOM 13 N ARG A 2 -1.017 9.074 -4.332 1.00 0.00 N ATOM 14 CA ARG A 2 -1.503 7.902 -5.132 1.00 0.00 C ATOM 15 C ARG A 2 -2.884 7.435 -4.647 1.00 0.00 C ATOM 16 O ARG A 2 -3.138 7.357 -3.463 1.00 0.00 O ATOM 17 CB ARG A 2 -0.444 6.782 -4.999 1.00 0.00 C ATOM 18 CG ARG A 2 -0.818 5.545 -5.844 1.00 0.00 C ATOM 19 CD ARG A 2 0.135 4.390 -5.475 1.00 0.00 C ATOM 20 NE ARG A 2 1.534 4.809 -5.790 1.00 0.00 N ATOM 21 CZ ARG A 2 2.162 4.294 -6.810 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.709 3.117 -6.683 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.220 4.974 -7.921 1.00 0.00 N ATOM 0 H ARG A 2 -0.323 8.846 -3.621 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.626 8.178 -6.179 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.528 7.160 -5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.348 6.493 -3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.852 5.257 -5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.740 5.775 -6.907 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.042 4.146 -4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.126 3.491 -6.033 1.00 0.00 H new ATOM 0 HE ARG A 2 2.000 5.502 -5.204 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.641 2.616 -5.797 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.205 2.697 -7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.779 5.892 -7.981 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.707 4.588 -8.730 1.00 0.00 H new ATOM 37 N ILE A 3 -3.735 7.136 -5.594 1.00 0.00 N ATOM 38 CA ILE A 3 -5.122 6.671 -5.292 1.00 0.00 C ATOM 39 C ILE A 3 -5.161 5.363 -4.458 1.00 0.00 C ATOM 40 O ILE A 3 -4.203 4.614 -4.469 1.00 0.00 O ATOM 41 CB ILE A 3 -5.854 6.485 -6.652 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.206 5.318 -7.463 1.00 0.00 C ATOM 43 CG2 ILE A 3 -5.782 7.815 -7.448 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.832 5.192 -8.863 1.00 0.00 C ATOM 0 H ILE A 3 -3.520 7.196 -6.589 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.619 7.418 -4.673 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.898 6.228 -6.475 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.134 5.489 -7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.333 4.381 -6.920 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.293 7.695 -8.404 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.264 8.608 -6.876 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.739 8.077 -7.624 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.358 4.371 -9.401 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.900 4.995 -8.768 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.682 6.121 -9.414 1.00 0.00 H new ATOM 71 N ASN A 5 -6.271 1.458 -3.341 1.00 0.00 N ATOM 72 CA ASN A 5 -6.131 0.118 -4.005 1.00 0.00 C ATOM 73 C ASN A 5 -5.083 0.036 -5.133 1.00 0.00 C ATOM 74 O ASN A 5 -5.037 -0.941 -5.855 1.00 0.00 O ATOM 75 CB ASN A 5 -7.540 -0.308 -4.542 1.00 0.00 C ATOM 76 CG ASN A 5 -7.941 0.446 -5.819 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.472 0.048 -6.969 1.00 0.00 O flip ATOM 78 ND2 ASN A 5 -8.687 1.405 -5.780 1.00 0.00 N flip ATOM 0 HA ASN A 5 -5.754 -0.565 -3.244 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.539 -1.379 -4.743 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.288 -0.129 -3.769 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.060 1.725 -4.886 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.940 1.890 -6.641 1.00 0.00 H new ATOM 85 N GLN A 6 -4.270 1.054 -5.252 1.00 0.00 N ATOM 86 CA GLN A 6 -3.220 1.077 -6.312 1.00 0.00 C ATOM 87 C GLN A 6 -1.965 0.365 -5.804 1.00 0.00 C ATOM 88 O GLN A 6 -1.609 0.473 -4.646 1.00 0.00 O ATOM 89 CB GLN A 6 -2.911 2.543 -6.659 1.00 0.00 C ATOM 90 CG GLN A 6 -2.522 2.675 -8.155 1.00 0.00 C ATOM 91 CD GLN A 6 -1.002 2.825 -8.300 1.00 0.00 C ATOM 92 OE1 GLN A 6 -0.243 1.905 -8.066 1.00 0.00 O ATOM 93 NE2 GLN A 6 -0.520 3.974 -8.686 1.00 0.00 N ATOM 0 H GLN A 6 -4.290 1.879 -4.653 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.568 0.560 -7.206 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.781 3.165 -6.447 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.098 2.908 -6.032 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.861 1.797 -8.705 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.023 3.539 -8.593 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.151 4.751 -8.884 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.487 4.096 -8.790 1.00 0.00 H new ATOM 102 N LYS A 7 -1.338 -0.341 -6.708 1.00 0.00 N ATOM 103 CA LYS A 7 -0.096 -1.107 -6.390 1.00 0.00 C ATOM 104 C LYS A 7 0.993 -0.282 -5.675 1.00 0.00 C ATOM 105 O LYS A 7 1.664 0.534 -6.278 1.00 0.00 O ATOM 106 CB LYS A 7 0.463 -1.686 -7.717 1.00 0.00 C ATOM 107 CG LYS A 7 0.028 -3.161 -7.869 1.00 0.00 C ATOM 108 CD LYS A 7 0.960 -4.074 -7.028 1.00 0.00 C ATOM 109 CE LYS A 7 0.209 -5.350 -6.616 1.00 0.00 C ATOM 110 NZ LYS A 7 -0.743 -5.048 -5.511 1.00 0.00 N ATOM 0 H LYS A 7 -1.643 -0.420 -7.678 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.369 -1.893 -5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.099 -1.101 -8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.551 -1.615 -7.726 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.005 -3.281 -7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.066 -3.455 -8.918 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.847 -4.334 -7.606 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.302 -3.541 -6.141 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.331 -5.756 -7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.919 -6.113 -6.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.657 -5.773 -4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.523 -4.115 -5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.715 -5.045 -5.881 1.00 0.00 H new ATOM 124 N CYS A 8 1.115 -0.536 -4.396 1.00 0.00 N ATOM 125 CA CYS A 8 2.120 0.157 -3.534 1.00 0.00 C ATOM 126 C CYS A 8 2.728 -0.857 -2.552 1.00 0.00 C ATOM 127 O CYS A 8 2.572 -2.050 -2.740 1.00 0.00 O ATOM 128 CB CYS A 8 1.409 1.292 -2.796 1.00 0.00 C ATOM 129 SG CYS A 8 0.041 0.918 -1.675 1.00 0.00 S ATOM 0 H CYS A 8 0.541 -1.217 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 8 2.932 0.574 -4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.164 1.828 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.032 1.984 -3.549 1.00 0.00 H new ATOM 134 N PHE A 9 3.403 -0.369 -1.538 1.00 0.00 N ATOM 135 CA PHE A 9 4.035 -1.285 -0.534 1.00 0.00 C ATOM 136 C PHE A 9 3.823 -0.819 0.907 1.00 0.00 C ATOM 137 O PHE A 9 3.686 0.359 1.179 1.00 0.00 O ATOM 138 CB PHE A 9 5.548 -1.372 -0.810 1.00 0.00 C ATOM 139 CG PHE A 9 5.798 -1.763 -2.277 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.841 -0.797 -3.266 1.00 0.00 C ATOM 141 CD2 PHE A 9 5.982 -3.088 -2.625 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.063 -1.150 -4.581 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.204 -3.443 -3.939 1.00 0.00 C ATOM 144 CZ PHE A 9 6.245 -2.473 -4.918 1.00 0.00 C ATOM 0 H PHE A 9 3.544 0.626 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 9 3.557 -2.259 -0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.020 -0.413 -0.596 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.004 -2.107 -0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.700 0.242 -3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.952 -3.851 -1.862 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.094 -0.389 -5.346 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.346 -4.481 -4.201 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.419 -2.750 -5.947 1.00 0.00 H new ATOM 154 N GLN A 10 3.811 -1.799 1.776 1.00 0.00 N ATOM 155 CA GLN A 10 3.623 -1.579 3.237 1.00 0.00 C ATOM 156 C GLN A 10 4.727 -0.663 3.784 1.00 0.00 C ATOM 157 O GLN A 10 4.571 -0.055 4.825 1.00 0.00 O ATOM 158 CB GLN A 10 3.664 -2.949 3.953 1.00 0.00 C ATOM 159 CG GLN A 10 2.375 -3.756 3.663 1.00 0.00 C ATOM 160 CD GLN A 10 2.463 -4.431 2.287 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.961 -3.822 1.249 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 2.990 -5.516 2.143 1.00 0.00 N flip ATOM 0 H GLN A 10 3.929 -2.779 1.518 1.00 0.00 H new ATOM 0 HA GLN A 10 2.662 -1.097 3.415 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.535 -3.513 3.620 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.772 -2.800 5.027 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.229 -4.510 4.436 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.509 -3.094 3.696 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.386 -6.001 2.948 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.036 -5.942 1.217 1.00 0.00 H new ATOM 171 N HIS A 11 5.810 -0.610 3.047 1.00 0.00 N ATOM 172 CA HIS A 11 6.988 0.226 3.407 1.00 0.00 C ATOM 173 C HIS A 11 6.932 1.538 2.616 1.00 0.00 C ATOM 174 O HIS A 11 7.040 2.610 3.179 1.00 0.00 O ATOM 175 CB HIS A 11 8.260 -0.559 3.059 1.00 0.00 C ATOM 176 CG HIS A 11 9.419 -0.005 3.880 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.137 1.023 3.570 1.00 0.00 N ATOM 178 CD2 HIS A 11 9.939 -0.445 5.079 1.00 0.00 C ATOM 179 CE1 HIS A 11 11.030 1.215 4.488 1.00 0.00 C ATOM 180 NE2 HIS A 11 10.944 0.326 5.447 1.00 0.00 N ATOM 0 H HIS A 11 5.925 -1.134 2.179 1.00 0.00 H new ATOM 0 HA HIS A 11 6.987 0.461 4.471 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.120 -1.619 3.272 1.00 0.00 H new ATOM 0 HB3 HIS A 11 8.477 -0.473 1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.576 -1.297 5.635 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.758 2.012 4.466 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.521 0.248 6.285 1.00 0.00 H new ATOM 188 N LEU A 12 6.762 1.394 1.326 1.00 0.00 N ATOM 189 CA LEU A 12 6.685 2.572 0.409 1.00 0.00 C ATOM 190 C LEU A 12 5.215 2.955 0.209 1.00 0.00 C ATOM 191 O LEU A 12 4.655 2.839 -0.866 1.00 0.00 O ATOM 192 CB LEU A 12 7.344 2.206 -0.948 1.00 0.00 C ATOM 193 CG LEU A 12 8.842 1.847 -0.746 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.370 1.147 -2.016 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.660 3.136 -0.501 1.00 0.00 C ATOM 0 H LEU A 12 6.672 0.491 0.861 1.00 0.00 H new ATOM 0 HA LEU A 12 7.216 3.422 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.819 1.363 -1.398 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.255 3.043 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 12 8.943 1.185 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.421 0.892 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.796 0.238 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.266 1.816 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.710 2.879 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.561 3.799 -1.361 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.287 3.640 0.391 1.00 0.00 H new ATOM 207 N ASP A 13 4.644 3.402 1.296 1.00 0.00 N ATOM 208 CA ASP A 13 3.212 3.828 1.299 1.00 0.00 C ATOM 209 C ASP A 13 3.129 5.223 0.665 1.00 0.00 C ATOM 210 O ASP A 13 3.122 6.241 1.330 1.00 0.00 O ATOM 211 CB ASP A 13 2.700 3.854 2.753 1.00 0.00 C ATOM 212 CG ASP A 13 3.068 2.537 3.454 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.173 2.500 3.970 1.00 0.00 O ATOM 214 OD2 ASP A 13 2.232 1.648 3.434 1.00 0.00 O ATOM 0 H ASP A 13 5.116 3.492 2.196 1.00 0.00 H new ATOM 0 HA ASP A 13 2.593 3.135 0.728 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.138 4.697 3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.619 3.995 2.766 1.00 0.00 H new ATOM 219 N ASP A 14 3.065 5.192 -0.639 1.00 0.00 N ATOM 220 CA ASP A 14 2.979 6.432 -1.473 1.00 0.00 C ATOM 221 C ASP A 14 1.510 6.838 -1.687 1.00 0.00 C ATOM 222 O ASP A 14 1.220 7.767 -2.417 1.00 0.00 O ATOM 223 CB ASP A 14 3.670 6.147 -2.835 1.00 0.00 C ATOM 224 CG ASP A 14 3.457 4.681 -3.289 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.323 4.238 -3.210 1.00 0.00 O ATOM 226 OD2 ASP A 14 4.440 4.083 -3.693 1.00 0.00 O ATOM 0 H ASP A 14 3.069 4.328 -1.181 1.00 0.00 H new ATOM 0 HA ASP A 14 3.478 7.258 -0.967 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.275 6.824 -3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.738 6.351 -2.751 1.00 0.00 H new ATOM 231 N CYS A 15 0.631 6.122 -1.033 1.00 0.00 N ATOM 232 CA CYS A 15 -0.829 6.390 -1.134 1.00 0.00 C ATOM 233 C CYS A 15 -1.222 7.724 -0.511 1.00 0.00 C ATOM 234 O CYS A 15 -0.496 8.294 0.282 1.00 0.00 O ATOM 235 CB CYS A 15 -1.560 5.252 -0.437 1.00 0.00 C ATOM 236 SG CYS A 15 -0.943 3.591 -0.785 1.00 0.00 S ATOM 0 H CYS A 15 0.874 5.345 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.103 6.449 -2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.511 5.419 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.612 5.295 -0.719 1.00 0.00 H new ATOM 241 N CYS A 16 -2.383 8.169 -0.910 1.00 0.00 N ATOM 242 CA CYS A 16 -2.938 9.457 -0.406 1.00 0.00 C ATOM 243 C CYS A 16 -3.229 9.228 1.086 1.00 0.00 C ATOM 244 O CYS A 16 -3.068 10.108 1.909 1.00 0.00 O ATOM 245 CB CYS A 16 -4.217 9.771 -1.205 1.00 0.00 C ATOM 246 SG CYS A 16 -4.598 11.520 -1.461 1.00 0.00 S ATOM 0 H CYS A 16 -2.982 7.683 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.261 10.303 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.136 9.293 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.061 9.309 -0.693 1.00 0.00 H new ATOM 251 N SER A 17 -3.652 8.020 1.362 1.00 0.00 N ATOM 252 CA SER A 17 -3.985 7.575 2.741 1.00 0.00 C ATOM 253 C SER A 17 -2.683 7.145 3.447 1.00 0.00 C ATOM 254 O SER A 17 -2.639 7.020 4.656 1.00 0.00 O ATOM 255 CB SER A 17 -4.959 6.401 2.629 1.00 0.00 C ATOM 256 OG SER A 17 -4.227 5.389 1.949 1.00 0.00 O ATOM 0 H SER A 17 -3.784 7.298 0.654 1.00 0.00 H new ATOM 0 HA SER A 17 -4.446 8.374 3.322 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.285 6.061 3.612 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.855 6.681 2.076 1.00 0.00 H new ATOM 0 HG SER A 17 -4.848 4.807 1.463 1.00 0.00 H new ATOM 262 N ARG A 18 -1.667 6.936 2.640 1.00 0.00 N ATOM 263 CA ARG A 18 -0.315 6.510 3.122 1.00 0.00 C ATOM 264 C ARG A 18 -0.418 5.147 3.833 1.00 0.00 C ATOM 265 O ARG A 18 0.334 4.844 4.740 1.00 0.00 O ATOM 266 CB ARG A 18 0.240 7.608 4.083 1.00 0.00 C ATOM 267 CG ARG A 18 1.746 7.812 3.806 1.00 0.00 C ATOM 268 CD ARG A 18 2.318 8.862 4.778 1.00 0.00 C ATOM 269 NE ARG A 18 2.485 8.225 6.121 1.00 0.00 N ATOM 270 CZ ARG A 18 3.680 7.953 6.571 1.00 0.00 C ATOM 271 NH1 ARG A 18 4.344 6.960 6.048 1.00 0.00 N ATOM 272 NH2 ARG A 18 4.171 8.685 7.533 1.00 0.00 N ATOM 0 H ARG A 18 -1.725 7.049 1.628 1.00 0.00 H new ATOM 0 HA ARG A 18 0.369 6.395 2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.299 8.544 3.935 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.086 7.312 5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.278 6.868 3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.895 8.137 2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.276 9.234 4.413 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.648 9.719 4.846 1.00 0.00 H new ATOM 0 HE ARG A 18 1.665 8.003 6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.929 6.408 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.279 6.736 6.389 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.623 9.454 7.920 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.103 8.489 7.898 1.00 0.00 H new ATOM 286 N LYS A 19 -1.370 4.368 3.374 1.00 0.00 N ATOM 287 CA LYS A 19 -1.632 3.014 3.929 1.00 0.00 C ATOM 288 C LYS A 19 -1.743 1.998 2.783 1.00 0.00 C ATOM 289 O LYS A 19 -2.541 2.181 1.882 1.00 0.00 O ATOM 290 CB LYS A 19 -2.942 3.075 4.711 1.00 0.00 C ATOM 291 CG LYS A 19 -2.706 3.552 6.166 1.00 0.00 C ATOM 292 CD LYS A 19 -2.939 2.380 7.146 1.00 0.00 C ATOM 293 CE LYS A 19 -2.908 2.901 8.594 1.00 0.00 C ATOM 294 NZ LYS A 19 -4.117 3.733 8.866 1.00 0.00 N ATOM 0 H LYS A 19 -1.994 4.631 2.611 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.819 2.702 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.635 3.752 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.409 2.090 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.690 3.931 6.274 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.380 4.375 6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.899 1.906 6.940 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.172 1.619 7.007 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.870 2.063 9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.006 3.492 8.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.251 3.825 9.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.991 4.676 8.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.953 3.278 8.447 1.00 0.00 H new ATOM 308 N CYS A 20 -0.936 0.967 2.852 1.00 0.00 N ATOM 309 CA CYS A 20 -0.932 -0.103 1.822 1.00 0.00 C ATOM 310 C CYS A 20 -1.208 -1.421 2.549 1.00 0.00 C ATOM 311 O CYS A 20 -0.460 -1.808 3.426 1.00 0.00 O ATOM 312 CB CYS A 20 0.435 -0.089 1.169 1.00 0.00 C ATOM 313 SG CYS A 20 0.768 1.370 0.154 1.00 0.00 S ATOM 0 H CYS A 20 -0.262 0.825 3.605 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.687 0.035 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.196 -0.156 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.536 -0.979 0.547 1.00 0.00 H new ATOM 318 N ASN A 21 -2.275 -2.073 2.165 1.00 0.00 N ATOM 319 CA ASN A 21 -2.650 -3.374 2.803 1.00 0.00 C ATOM 320 C ASN A 21 -1.708 -4.534 2.434 1.00 0.00 C ATOM 321 O ASN A 21 -0.703 -4.348 1.774 1.00 0.00 O ATOM 322 CB ASN A 21 -4.098 -3.706 2.388 1.00 0.00 C ATOM 323 CG ASN A 21 -4.222 -3.929 0.872 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.257 -4.054 0.143 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.415 -3.987 0.359 1.00 0.00 N ATOM 0 H ASN A 21 -2.909 -1.758 1.431 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.562 -3.259 3.883 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.431 -4.600 2.915 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.758 -2.893 2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.532 -4.136 -0.643 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.234 -3.884 0.959 1.00 0.00 H new ATOM 332 N ARG A 22 -2.087 -5.704 2.885 1.00 0.00 N ATOM 333 CA ARG A 22 -1.311 -6.945 2.637 1.00 0.00 C ATOM 334 C ARG A 22 -1.283 -7.354 1.158 1.00 0.00 C ATOM 335 O ARG A 22 -0.443 -8.133 0.750 1.00 0.00 O ATOM 336 CB ARG A 22 -1.931 -8.068 3.492 1.00 0.00 C ATOM 337 CG ARG A 22 -3.369 -8.398 3.018 1.00 0.00 C ATOM 338 CD ARG A 22 -3.994 -9.445 3.953 1.00 0.00 C ATOM 339 NE ARG A 22 -4.268 -8.793 5.269 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.486 -8.757 5.739 1.00 0.00 C ATOM 341 NH1 ARG A 22 -6.266 -7.771 5.389 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.881 -9.708 6.539 1.00 0.00 N ATOM 0 H ARG A 22 -2.934 -5.848 3.434 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.273 -6.763 2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.310 -8.962 3.430 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.950 -7.765 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.977 -7.493 3.011 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.348 -8.776 1.996 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.916 -9.836 3.523 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.319 -10.291 4.081 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.504 -8.376 5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.921 -7.047 4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.221 -7.725 5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.242 -10.463 6.788 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.829 -9.697 6.916 1.00 0.00 H new ATOM 356 N PHE A 23 -2.204 -6.810 0.402 1.00 0.00 N ATOM 357 CA PHE A 23 -2.299 -7.116 -1.051 1.00 0.00 C ATOM 358 C PHE A 23 -1.429 -6.139 -1.855 1.00 0.00 C ATOM 359 O PHE A 23 -1.579 -6.029 -3.057 1.00 0.00 O ATOM 360 CB PHE A 23 -3.772 -6.992 -1.452 1.00 0.00 C ATOM 361 CG PHE A 23 -4.620 -8.000 -0.657 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.650 -9.333 -1.023 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.364 -7.586 0.434 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.410 -10.237 -0.312 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.125 -8.489 1.145 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.148 -9.816 0.772 1.00 0.00 C ATOM 0 H PHE A 23 -2.907 -6.154 0.742 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.938 -8.123 -1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.125 -5.978 -1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.883 -7.174 -2.521 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.074 -9.669 -1.872 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.348 -6.548 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.427 -11.276 -0.605 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.703 -8.157 1.994 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.744 -10.524 1.329 1.00 0.00 H new ATOM 376 N ASN A 24 -0.543 -5.465 -1.157 1.00 0.00 N ATOM 377 CA ASN A 24 0.383 -4.472 -1.788 1.00 0.00 C ATOM 378 C ASN A 24 -0.389 -3.494 -2.679 1.00 0.00 C ATOM 379 O ASN A 24 0.055 -3.084 -3.731 1.00 0.00 O ATOM 380 CB ASN A 24 1.455 -5.257 -2.595 1.00 0.00 C ATOM 381 CG ASN A 24 2.621 -5.552 -1.646 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.433 -6.389 -0.660 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 3.706 -5.028 -1.789 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.422 -5.566 -0.149 1.00 0.00 H new ATOM 0 HA ASN A 24 0.872 -3.873 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.037 -6.184 -2.988 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.795 -4.673 -3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.859 -4.374 -2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.465 -5.242 -1.142 1.00 0.00 H new ATOM 390 N LYS A 25 -1.550 -3.170 -2.178 1.00 0.00 N ATOM 391 CA LYS A 25 -2.495 -2.234 -2.840 1.00 0.00 C ATOM 392 C LYS A 25 -2.779 -1.143 -1.809 1.00 0.00 C ATOM 393 O LYS A 25 -2.716 -1.403 -0.622 1.00 0.00 O ATOM 394 CB LYS A 25 -3.776 -2.995 -3.202 1.00 0.00 C ATOM 395 CG LYS A 25 -3.657 -3.581 -4.626 1.00 0.00 C ATOM 396 CD LYS A 25 -5.070 -3.939 -5.156 1.00 0.00 C ATOM 397 CE LYS A 25 -5.099 -3.874 -6.702 1.00 0.00 C ATOM 398 NZ LYS A 25 -6.366 -3.238 -7.163 1.00 0.00 N ATOM 0 H LYS A 25 -1.895 -3.538 -1.291 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.095 -1.806 -3.759 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.948 -3.796 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.635 -2.326 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.180 -2.860 -5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.025 -4.469 -4.614 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.348 -4.939 -4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.806 -3.249 -4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.244 -3.305 -7.066 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.014 -4.878 -7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.423 -3.290 -8.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.177 -3.738 -6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.383 -2.242 -6.865 1.00 0.00 H new ATOM 412 N CYS A 26 -3.086 0.043 -2.267 1.00 0.00 N ATOM 413 CA CYS A 26 -3.372 1.141 -1.307 1.00 0.00 C ATOM 414 C CYS A 26 -4.716 0.923 -0.612 1.00 0.00 C ATOM 415 O CYS A 26 -5.468 0.030 -0.953 1.00 0.00 O ATOM 416 CB CYS A 26 -3.378 2.461 -2.067 1.00 0.00 C ATOM 417 SG CYS A 26 -1.773 3.127 -2.564 1.00 0.00 S ATOM 0 H CYS A 26 -3.150 0.294 -3.254 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.601 1.157 -0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.984 2.333 -2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.877 3.206 -1.448 1.00 0.00 H new ATOM 422 N VAL A 27 -4.958 1.763 0.354 1.00 0.00 N ATOM 423 CA VAL A 27 -6.224 1.701 1.146 1.00 0.00 C ATOM 424 C VAL A 27 -6.995 3.032 0.998 1.00 0.00 C ATOM 425 O VAL A 27 -8.205 2.974 1.138 1.00 0.00 O ATOM 426 CB VAL A 27 -5.838 1.417 2.627 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.111 1.239 3.484 1.00 0.00 C ATOM 428 CG2 VAL A 27 -5.012 0.104 2.697 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.342 4.034 0.752 1.00 0.00 O ATOM 0 H VAL A 27 -4.320 2.507 0.636 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.880 0.908 0.787 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.255 2.257 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.829 1.041 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.710 2.149 3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.694 0.402 3.100 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.739 -0.099 3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.608 -0.722 2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.108 0.211 2.098 1.00 0.00 H new